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BDBM50178170

E3L047624
Internal ID: BDB047624
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB047624/BDB047624.sdf
Basic Properties
Compound ID
E3L047624
Internal ID
BDB047624
Molecular formula
C20H21N3O3
Molecular weight
351.406000
Exact mass
351.158292
XLogP
3.0828
TPSA
79.4600
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 670.00000000 nM
2 activity record(s) imported
InChIKey
ORMYMARBHUUXAQ-KEKZHRQWSA-N
SMILES
C[C@@H]1CC(=O)Nc2cccc(C(=O)NC3CCOc4ccccc43)c2N1
Aliases
BDBM50178170 (preferred) (4R)-N-(3,4-dihydro-2H-chromen-4-yl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (source_name) BDBM50178170 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50178170 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50178170 Open - 10.1021/acsmedchemlett.6b00075 PMID: 27190605
PubChem CID127048318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CC(=O)Nc2cccc(C(=O)NC3CCOc4ccccc43)c2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047624/BDB047624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047624/BDB047624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047624/BDB047624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047624/BDB047624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047624/BDB047624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178170 IC50 670 nM Moderate DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50178170 EC50 >10000 nM Low DOI: 10.1021/acsmedchemlett.6b00075
PMID: 27190605 		1